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Create fat_atomic with a different orbital interaction criterion

antelmor requested to merge antelmor/siesta:master into dev

Create fat_atomic with a different orbital interaction criterion

Rather than using the same criterion as for DOS/pDOS, consider interactions only within the same lm shell in a given atom.

In this first version only a distance criterion is used. Hence the px, py, pz components are still interacting.

See Tests/si_fatbands/atom_proj.mpr for new (needed) specification of single-atom orbital sets.

Details

Please detail what this MR introduces

Introduces the fat_atomic script capable of obtaining the k-resolved atomic projections of the wave function. It includes the non-collinear magnetism case.

Why is it needed

The atomic projections are useful when plotting the projected band structure, Fermi surfaces, and spin textures.

Authors

Co-authored-by: Alberto Garcia albertog@icmab.es. Non-collinear part was done by Andres Tellez at00021@mix.wvu.edu.

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